PC-Compounds ::= { { id { id cid 70503026 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19 }, aid2 { 8, 12, 10, 20, 19, 20, 6, 8, 21, 22, 11, 23, 24, 9, 10, 25, 26, 27, 28, 13, 29, 30, 31, 32, 33, 34, 35, 15, 16, 36, 37, 38, 17, 18, 19, 17, 39, 18, 40, 41, 42, 20 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 35956, 10, -4 }, { -32407, 10, -4 }, { -17949, 10, -4 }, { -31839, 10, -4 }, { 55551, 10, -4 }, { 66061, 10, -4 }, { -48134, 10, -4 }, { 45513, 10, -4 }, { -60486, 10, -4 }, { -44085, 10, -4 }, { 7581, 10, -3 }, { 23382, 10, -4 }, { -64239, 10, -4 }, { -2207, 10, -4 }, { 12303, 10, -4 }, { 21667, 10, -4 }, { -491, 10, -4 }, { 8873, 10, -4 }, { -15549, 10, -4 }, { -27731, 10, -4 }, { 60365, 10, -4 }, { 50214, 10, -4 }, { 71611, 10, -4 }, { 61182, 10, -4 }, { -4998, 10, -3 }, { -39728, 10, -4 }, { 40804, 10, -4 }, { 5064, 10, -3 }, { -58622, 10, -4 }, { -68939, 10, -4 }, { -5219, 10, -3 }, { -41855, 10, -4 }, { 81099, 10, -4 }, { 83256, 10, -4 }, { 706, 10, -2 }, { -66463, 10, -4 }, { -73118, 10, -4 }, { -56108, 10, -4 }, { 13586, 10, -4 }, { 30043, 10, -4 }, { -8886, 10, -4 }, { 776, 10, -3 } }, y { { -606, 10, -4 }, { -1621, 10, -4 }, { -24747, 10, -4 }, { -19401, 10, -4 }, { 11516, 10, -4 }, { 13632, 10, -4 }, { 16504, 10, -4 }, { 764, 10, -4 }, { 22909, 10, -4 }, { 3777, 10, -4 }, { 24676, 10, -4 }, { -4683, 10, -4 }, { 35843, 10, -4 }, { -12977, 10, -4 }, { -551, 10, -4 }, { -12962, 10, -4 }, { -4699, 10, -4 }, { -17109, 10, -4 }, { -17288, 10, -4 }, { -12977, 10, -4 }, { 8746, 10, -4 }, { 20896, 10, -4 }, { 4329, 10, -4 }, { 16246, 10, -4 }, { 14212, 10, -4 }, { 23557, 10, -4 }, { 3845, 10, -4 }, { -8815, 10, -4 }, { 25023, 10, -4 }, { 15947, 10, -4 }, { -3591, 10, -4 }, { 5999, 10, -4 }, { 2225, 10, -3 }, { 26011, 10, -4 }, { 34201, 10, -4 }, { 34044, 10, -4 }, { 40252, 10, -4 }, { 43147, 10, -4 }, { 59, 10, -2 }, { -16625, 10, -4 }, { -1285, 10, -4 }, { -23604, 10, -4 } }, z { { 9521, 10, -4 }, { -3086, 10, -4 }, { -14926, 10, -4 }, { 11889, 10, -4 }, { 3007, 10, -4 }, { -7853, 10, -4 }, { -414, 10, -3 }, { -905, 10, -4 }, { 2126, 10, -4 }, { 3163, 10, -4 }, { -4096, 10, -4 }, { 5887, 10, -4 }, { -4927, 10, -4 }, { -1503, 10, -4 }, { 13288, 10, -4 }, { -5207, 10, -4 }, { 9593, 10, -4 }, { -8901, 10, -4 }, { -5363, 10, -4 }, { 2431, 10, -4 }, { 1247, 10, -3 }, { 4998, 10, -4 }, { -9526, 10, -4 }, { -17316, 10, -4 }, { -1471, 10, -3 }, { -4032, 10, -4 }, { -10331, 10, -4 }, { -236, 10, -3 }, { 1272, 10, -3 }, { 1645, 10, -4 }, { 2678, 10, -4 }, { 13666, 10, -4 }, { 5177, 10, -4 }, { -12005, 10, -4 }, { -2692, 10, -4 }, { -15493, 10, -4 }, { -288, 10, -4 }, { -4319, 10, -4 }, { 21937, 10, -4 }, { -11067, 10, -4 }, { 15579, 10, -4 }, { -17544, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433CA7200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 380597, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30448, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10429389 143 17603855673747223813", "10554248 39 18268413655862405998", "11796584 16 9871208119283331728", "12670543 26 17418383493367692302", "12895837 130 18336550515910647093", "13288520 33 10375883969359933978", "14211702 104 8574446339284854912", "14251752 14 18272091617663955102", "14931854 50 17345749677848946753", "15048467 5 18408603690943672092", "15188451 53 9655577396418099680", "15778101 99 18334860527999606770", "190975 80 11891627848691897124", "20281389 69 18409729582118279032", "20526848 3 18335140877616329748", "20567600 247 12175633854257635772", "20621476 66 18409731750755308664", "21054139 6 11671789265010412652", "21637258 2 11600007631089399860", "23402655 69 17489016055927356763", "270888 7 18337107865738332629", "2838139 119 18270668801735007017", "316301 35 8717953480102689357", "465052 167 10737296726964668392", "5104073 3 17385438830385263250", "5718773 13 9223219746311316709", "59682541 35 12396300391981051396", "59682541 52 16629966508253709924", "6327066 14 18411415073525445477", "636775 72 18193554704615297432", "7495541 125 8070020082342031430", "76465 3 9439399142447350415", "7808743 9 18408317766354728953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 1767, 10, -2 }, { 318, 10, -2 }, { 109, 10, -2 }, { 1095, 10, -2 }, { 199, 10, -2 }, { 6, 10, -2 }, { 2402, 10, -2 }, { -239, 10, -2 }, { -392, 10, -2 }, { -91, 10, -2 }, { 11, 10, -2 }, { -36, 10, -2 }, { 2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 777377, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2289, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 61, 15, 50, 59, 69, 31, 17, 73, 51, 34, 37, 67, 79, 42, 35, 30, 8, 78, 11, 72, 14, 28, 25, 75, 43, 20, 56, 40, 63, 19, 60, 12, 22, 74, 81, 66, 52, 13, 45, 58, 84, 77, 29, 57, 39, 38, 53, 23, 70, 32, 4, 47, 24, 76, 80, 54, 16, 36, 85, 71, 49, 64, 7, 83, 18, 62, 82, 68, 46, 21, 48, 41, 65, 6, 55, 10, 27, 2, 5, 44, 3, 33, 26, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.36", "10 0.28", "12 0.08", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.48", "2 -0.43", "20 0.72", "3 -0.57", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "8 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 11 hydrophobe", "1 13 hydrophobe", "1 3 acceptor", "1 4 acceptor", "6 12 14 15 16 17 18 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }